1.02010-04-08 22:12:17 UTC2019-11-26 03:12:51 UTCFDB0161951-(Methylthio)-2-butanoneConstituent of coffee concentrate. Flavouring agent. 1-(Methylthio)-2-butanone is found in coffee and coffee products.1-(Methylthio)-2-butanoneFEMA 3207C5H10OS118.197118.0452356321-(methylsulfanyl)butan-2-one1-(methylsulfanyl)butan-2-one13678-58-5CCC(=O)CSCInChI=1S/C5H10OS/c1-3-5(6)4-7-2/h3-4H2,1-2H3GOAGGJDTOMPTSA-UHFFFAOYSA-N belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.KetonesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbonyl compoundsAliphatic acyclic compoundsDialkylthioethersHydrocarbon derivativesOrganic oxidesSulfenyl compoundsAliphatic acyclic compoundDialkylthioetherHydrocarbon derivativeKetoneOrganic oxideOrganosulfur compoundSulfenyl compoundThioetherlogp1.65logs-1.16solubility8.21e+00 g/llogp1.42pka_strongest_acidic18.82pka_strongest_basic-7.5iupac1-(methylsulfanyl)butan-2-oneaverage_mass118.197mono_mass118.045235632smilesCCC(=O)CSCformulaC5H10OSinchiInChI=1S/C5H10OS/c1-3-5(6)4-7-2/h3-4H2,1-2H3inchikeyGOAGGJDTOMPTSA-UHFFFAOYSA-Npolar_surface_area17.07refractivity33.3polarizability13.21rotatable_bond_count3acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsIr7461Specdb::MsIr7462Specdb::CMs21860Specdb::CMs164426Specdb::NmrOneD139390Specdb::NmrOneD139391Specdb::NmrOneD139392Specdb::NmrOneD139393Specdb::NmrOneD139394Specdb::NmrOneD139395Specdb::NmrOneD139396Specdb::NmrOneD139397Specdb::NmrOneD139398Specdb::NmrOneD139399Specdb::NmrOneD139400Specdb::NmrOneD139401Specdb::NmrOneD139402Specdb::NmrOneD139403Specdb::NmrOneD139404Specdb::NmrOneD139405Specdb::NmrOneD139406Specdb::NmrOneD139407Specdb::NmrOneD139408Specdb::NmrOneD139409Specdb::MsMs94440Specdb::MsMs94441Specdb::MsMs94442Specdb::MsMs158472Specdb::MsMs158473Specdb::MsMs158474Specdb::MsMs2358273Specdb::MsMs2358274Specdb::MsMs2358275Specdb::MsMs2604650Specdb::MsMs2604651Specdb::MsMs2604652HMDB37193#<Reference:0x0000555673154658>Arabica coffeeType 1specificCoffea arabica13443Coffee and coffee productsUnknowngenericRobusta coffeeType 1specificCoffea canephora49390fishygarlicmushroomoily